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- PDB-1jbd: NMR Structure of the Complex Between alpha-bungarotoxin and a Mim... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1jbd | |||||||||
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Title | NMR Structure of the Complex Between alpha-bungarotoxin and a Mimotope of the Nicotinic Acetylcholine Receptor | |||||||||
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![]() | TOXIN / ALPHA-BUNGAROTOXIN / PROTEIN-PEPTIDE COMPLEX / ACHR | |||||||||
Function / homology | ![]() acetylcholine receptor inhibitor activity / ion channel regulator activity / toxin activity / extracellular region Similarity search - Function | |||||||||
Biological species | ![]() | |||||||||
Method | SOLUTION NMR / molecular dynamics | |||||||||
Model type details | minimized average | |||||||||
![]() | Scarselli, M. / Spiga, O. / Ciutti, A. / Bracci, L. / Lelli, B. / Lozzi, L. / Calamandrei, D. / Bernini, A. / Di Maro, D. / Klein, S. / Niccolai, N. | |||||||||
![]() | ![]() Title: NMR structure of alpha-bungarotoxin free and bound to a mimotope of the nicotinic acetylcholine receptor. Authors: Scarselli, M. / Spiga, O. / Ciutti, A. / Bernini, A. / Bracci, L. / Lelli, B. / Lozzi, L. / Calamandrei, D. / Di Maro, D. / Klein, S. / Niccolai, N. #1: ![]() Title: Peptide-protein interactions studied by surface plasmon and nuclear magnetic resonances Authors: Spiga, O. / Bernini, A. / Scarselli, M. / Ciutti, A. / Bracci, L. / Lozzi, L. / Lelli, B. / Di Maro, D. / Calamandrei, D. / Niccolai, N. | |||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 34 KB | Display | ![]() |
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PDB format | ![]() | 26.6 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 244.4 KB | Display | ![]() |
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Full document | ![]() | 244.2 KB | Display | |
Data in XML | ![]() | 3.8 KB | Display | |
Data in CIF | ![]() | 4.7 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
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Links
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Assembly
Deposited unit | ![]()
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NMR ensembles |
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Components
#1: Protein | Mass: 8005.281 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) ![]() |
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#2: Protein/peptide | Mass: 1843.945 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: this peptide was chemically synthesized |
-Experimental details
-Experiment
Experiment | Method: SOLUTION NMR |
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NMR experiment | Type: 2D NOESY |
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Sample preparation
Details | Contents: 0.5MM ALPHA-BUNGAROTOXIN; 90% H2O, 10% D2O / Solvent system: 90% H2O/10% D2O |
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Sample conditions | pH: 5.67 / Pressure: ambient / Temperature: 300 K |
Crystal grow | *PLUS Method: other / Details: NMR |
-NMR measurement
NMR spectrometer | Type: Bruker DRX / Manufacturer: Bruker / Model: DRX / Field strength: 600 MHz |
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Processing
NMR software |
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Refinement | Method: molecular dynamics / Software ordinal: 1 Details: the structures are based on a total of 1606 restraints, 1475 are intra-molecular protein NOEs (759 long-range protein NOEs), 74 intra-molecular peptide NOEs (27 long-range peptide NOEs), 57 ...Details: the structures are based on a total of 1606 restraints, 1475 are intra-molecular protein NOEs (759 long-range protein NOEs), 74 intra-molecular peptide NOEs (27 long-range peptide NOEs), 57 intermolecular protein-peptide restraints. | ||||||||||||||||||||||||
NMR representative | Selection criteria: minimized average structure | ||||||||||||||||||||||||
NMR ensemble | Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 100 / Conformers submitted total number: 1 |